Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.
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Quantum mechanical force field for hydrogen fluoride with explicit electronic polarizationExplicit polarization: a quantum mechanical framework for developing next generation force fields.Multipolar Ewald methods, 2: applications using a quantum mechanical force fieldMultipolar Ewald methods, 1: theory, accuracy, and performanceA new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationQuantum mechanical force field for water with explicit electronic polarization.Classical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Quantum mechanical force fields for condensed phase molecular simulations.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC).
P2860
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P2860
Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
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2012年學術文章
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name
Fragment-based quantum mechani ...... ge electrostatic interactions.
@ast
Fragment-based quantum mechani ...... ge electrostatic interactions.
@en
type
label
Fragment-based quantum mechani ...... ge electrostatic interactions.
@ast
Fragment-based quantum mechani ...... ge electrostatic interactions.
@en
prefLabel
Fragment-based quantum mechani ...... ge electrostatic interactions.
@ast
Fragment-based quantum mechani ...... ge electrostatic interactions.
@en
P2860
P356
P1476
Fragment-based quantum mechani ...... ge electrostatic interactions.
@en
P2093
P2860
P304
P356
10.1039/C2CP23758J
P407
P577
2012-05-02T00:00:00Z